Rev. Mod. Phys. 64, 1045 - 1097 (1992)Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients |
PRL Celebrates 50 Years
This Week's Milestone Letters are from 1984: |
M. C. Payne
Cavendish Laboratory, Madingley Road, Cambridge, CB3 OHE, United Kingdom
M. P. Teter and D. C. Allan
Applied Process Research, Corning Incorporated, Corning, New York 14831
T. A. Arias and J. D. Joannopoulos
Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139
This article describes recent technical developments that have made the total-energy pseudopotential the most powerful ab initio quantum-mechanical modeling method presently available. In addition to presenting technical details of the pseudopotential method, the article aims to heighten awareness of the capabilities of the method in order to stimulate its application to as wide a range of problems in as many scientific disciplines as possible.
©1992 The American Physical Society
URL: http://link.aps.org/abstract/RMP/v64/p1045
DOI: 10.1103/RevModPhys.64.1045
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